2-(3-amino-3-carboxypropanoyl)oxyethyl-(fluoromethyl)-dimethylazanium;chloride;hydrochloride

C9H19Cl2FN2O4 — CID 174202164

IUPAC2-(3-amino-3-carboxypropanoyl)oxyethyl-(fluoromethyl)-dimethylazanium;chloride;hydrochloride
SMILESC[N+](C)(CF)CCOC(=O)CC(N)C(=O)O.Cl.[Cl-]
InChIInChI=1S/C9H17FN2O4.2ClH/c1-12(2,6-10)3-4-16-8(13)5-7(11)9(14)15;;/h7H,3-6,11H2,1-2H3;2*1H
InChIKeyWZJSNMAZKYWCAK-UHFFFAOYSA-N
MW309.17 g/mol
LogP-3.24
Rot. Bonds7

About 2-(3-amino-3-carboxypropanoyl)oxyethyl-(fluoromethyl)-dimethylazanium;chloride;hydrochloride

2-(3-amino-3-carboxypropanoyl)oxyethyl-(fluoromethyl)-dimethylazanium;chloride;hydrochloride (PubChem CID 174202164) has the molecular formula C9H19Cl2FN2O4 and a molecular weight of 309.17 g/mol. Its IUPAC name is 2-(3-amino-3-carboxypropanoyl)oxyethyl-(fluoromethyl)-dimethylazanium;chloride;hydrochloride.

Molecular Properties

Compound Name2-(3-amino-3-carboxypropanoyl)oxyethyl-(fluoromethyl)-dimethylazanium;chloride;hydrochloride
PubChem CID174202164
Molecular FormulaC9H19Cl2FN2O4
Molecular Weight309.17 g/mol
Exact Mass308.07
IUPAC Name2-(3-amino-3-carboxypropanoyl)oxyethyl-(fluoromethyl)-dimethylazanium;chloride;hydrochloride
SMILESC[N+](C)(CF)CCOC(=O)CC(N)C(=O)O.Cl.[Cl-]
InChIInChI=1S/C9H17FN2O4.2ClH/c1-12(2,6-10)3-4-16-8(13)5-7(11)9(14)15;;/h7H,3-6,11H2,1-2H3;2*1H
InChIKeyWZJSNMAZKYWCAK-UHFFFAOYSA-N
XLogP-3.24
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.17
LogP ≤ 5-3.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 2-(3-amino-3-carboxypropanoyl)oxyethyl-(fluoromethyl)-dimethylazanium;chloride;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(4S)-4-amino-4-carboxybutanoyl]oxyethyl-(fluoromethyl)-dimethylazanium
CID 170721404
bis(2-[(2S)-2-amino-3-methylbutanoyl]oxyethyl-(fluoromethyl)-dimethylazanium) dibromide
CID 170721389
(2S)-2-amino-4-methoxy-4-oxobutanoic acid;palladium
CID 87358992
(2S)-4-acetyloxy-2-amino-4-oxobutanoic acid
CID 57315481
(2S)-2-amino-4-oxo-4-(3-oxobutanoyloxy)butanoic acid
CID 174779191
2-amino-4-oxo-4-prop-2-enoxybutanoic acid;hydrochloride
CID 71340217
(2R)-2-amino-4-(methylamino)-4-oxobutanoic acid;hydrochloride
CID 141227673
2-(15N)azanyl(113C)butanedioic acid;hydrochloride
CID 171689483
CID 131864134
CID 131864134
2-(2-amino-4-carboxybutanoyl)oxyethyl-trimethylazanium chloride
CID 3028000
dimethyl-bis[2-(3-oxobutanoyloxy)ethyl]azanium
CID 162501246
(2R)-2,4-diamino-4-oxobutanoic acid;hydrochloride
CID 135331136

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-3-carboxypropanoyl)oxyethyl-(fluoromethyl)-dimethylazanium;chloride;hydrochloride?
The IUPAC name of 2-(3-amino-3-carboxypropanoyl)oxyethyl-(fluoromethyl)-dimethylazanium;chloride;hydrochloride (CID 174202164) is 2-(3-amino-3-carboxypropanoyl)oxyethyl-(fluoromethyl)-dimethylazanium;chloride;hydrochloride.
What is the SMILES notation for 2-(3-amino-3-carboxypropanoyl)oxyethyl-(fluoromethyl)-dimethylazanium;chloride;hydrochloride?
The canonical SMILES for 2-(3-amino-3-carboxypropanoyl)oxyethyl-(fluoromethyl)-dimethylazanium;chloride;hydrochloride is C[N+](C)(CF)CCOC(=O)CC(N)C(=O)O.Cl.[Cl-].
What is the InChIKey of 2-(3-amino-3-carboxypropanoyl)oxyethyl-(fluoromethyl)-dimethylazanium;chloride;hydrochloride?
The InChIKey is WZJSNMAZKYWCAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17FN2O4.2ClH/c1-12(2,6-10)3-4-16-8(13)5-7(11)9(14)15;;/h7H,3-6,11H2,1-2H3;2*1H.
What are the key properties of 2-(3-amino-3-carboxypropanoyl)oxyethyl-(fluoromethyl)-dimethylazanium;chloride;hydrochloride?
2-(3-amino-3-carboxypropanoyl)oxyethyl-(fluoromethyl)-dimethylazanium;chloride;hydrochloride has a molecular weight of 309.17 g/mol, XLogP of -3.24, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-3-carboxypropanoyl)oxyethyl-(fluoromethyl)-dimethylazanium;chloride;hydrochloride is sourced from PubChem (CID 174202164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).